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Information card for entry 2242476
Preview
| Coordinates | 2242476.cif |
|---|---|
| Structure factors | 2242476.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 5-[2-(2,4,6-Tribromophenyl)diazenyl]tropolone |
|---|---|
| Chemical name | 2-Hydroxy-5-[2-(2,4,6-tribromophenyl)diazen-1-yl]cyclohepta-2,4,6-trien-1-one |
| Formula | C13 H7 Br3 N2 O2 |
| Calculated formula | C13 H7 Br3 N2 O2 |
| SMILES | c1(=O)c(ccc(cc1)/N=N/c1c(cc(cc1Br)Br)Br)O |
| Title of publication | Crystal structure of 5-[2-(2,4,6-tribromophenyl)diazenyl]tropolone |
| Authors of publication | Hill, Tania N.; Savig, Kelsey L.; Lemmerer, Andreas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 709 - 712 |
| a | 18.1742 ± 0.0003 Å |
| b | 4.7885 ± 0.0001 Å |
| c | 16.0308 ± 0.0003 Å |
| α | 90° |
| β | 104.56 ± 0.001° |
| γ | 90° |
| Cell volume | 1350.31 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0225 |
| Weighted residual factors for all reflections included in the refinement | 0.051 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242476.cif 2242476.hkl |
| 207562 | 2018-04-30 | cif/ hkl/ Adding structures of 2242476 via cif-deposit CGI script. |
2242476.cif 2242476.hkl |
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Users of the data should acknowledge the original authors of the
structural data.